Interaction Scheme
Molecule
5FBVI
c = 1000.0 µM
Host
CB8
c = 50.0 µM
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 6.83⋅106 | ± 1.87⋅106 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 25.0 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -39.01 | ± 0.7 | -9.32 | ± 0.17 |
| ΔH | = | -43.2 | ± 1.1 | -10.33 | ± 0.26 |
| -TΔS | = | 4.2 | ± 1.1 | 1.0 | ± 0.26 |
| J mol-1 K-1 | cal mol-1 K-1 | ||||
| ΔS | = | -14.1 | ± 3.7 | -3.4 | ± 0.9 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Isothermal Titration Calorimetry | ||
| Molecule: | syringe | ||
| Partner: | syringe | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | water |
Please find here information about the dataset this interaction is part of.
| Citation: |
Z. Huang, X. Chen, G. Wu, P. METRANGOLO, D. Whitaker, J. A. McCune, O. Scherman, SupraBank 2024, Host-Enhanced Phenyl-Perfluorophenyl Polar−π Interactions (dataset). https://doi.org/10.34804/supra.2021092821 |
| Link: | https://doi.org/10.34804/supra.2021092821 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
Z. Huang, X. Chen, G. Wu, P. Metrangolo, D. Whitaker, J. A. McCune, O. A. Scherman, J. Am. Chem. Soc. 2020, 142, 7356–7361. |
| Link: | https://doi.org/10.1021/jacs.0c02275 |
| Export: | BibTex | RIS | EndNote | |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of 5FBVI (2.9282576866764274e-06 M) and CB8 (0 — 5.856515373352855e-06 M).
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